[4-(4-phenylmethoxyphenyl)phenyl] nonanoate

C28H32O3 — CID 101126804

IUPAC[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H32O3/c1-2-3-4-5-6-10-13-28(29)31-27-20-16-25(17-21-27)24-14-18-26(19-15-24)30-22-23-11-8-7-9-12-23/h7-9,11-12,14-21H,2-6,10,13,22H2,1H3
InChIKeyVUMQWYBZICXNJC-UHFFFAOYSA-N
MW416.56 g/mol
LogP7.59
Rot. Bonds12

About [4-(4-phenylmethoxyphenyl)phenyl] nonanoate

[4-(4-phenylmethoxyphenyl)phenyl] nonanoate (PubChem CID 101126804) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is [4-(4-phenylmethoxyphenyl)phenyl] nonanoate.

Molecular Properties

Compound Name[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
PubChem CID101126804
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H32O3/c1-2-3-4-5-6-10-13-28(29)31-27-20-16-25(17-21-27)24-14-18-26(19-15-24)30-22-23-11-8-7-9-12-23/h7-9,11-12,14-21H,2-6,10,13,22H2,1H3
InChIKeyVUMQWYBZICXNJC-UHFFFAOYSA-N
XLogP7.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
phenyl dopentacontanoate
CID 139682818
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
benzyl 4-tridecanoyloxybenzoate
CID 22002898
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
mercury;phenyl octadecanoate
CID 158061503

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenylmethoxyphenyl)phenyl] nonanoate?
The IUPAC name of [4-(4-phenylmethoxyphenyl)phenyl] nonanoate (CID 101126804) is [4-(4-phenylmethoxyphenyl)phenyl] nonanoate.
What is the SMILES notation for [4-(4-phenylmethoxyphenyl)phenyl] nonanoate?
The canonical SMILES for [4-(4-phenylmethoxyphenyl)phenyl] nonanoate is CCCCCCCCC(=O)Oc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of [4-(4-phenylmethoxyphenyl)phenyl] nonanoate?
The InChIKey is VUMQWYBZICXNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3/c1-2-3-4-5-6-10-13-28(29)31-27-20-16-25(17-21-27)24-14-18-26(19-15-24)30-22-23-11-8-7-9-12-23/h7-9,11-12,14-21H,2-6,10,13,22H2,1H3.
What are the key properties of [4-(4-phenylmethoxyphenyl)phenyl] nonanoate?
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate has a molecular weight of 416.56 g/mol, XLogP of 7.59, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenylmethoxyphenyl)phenyl] nonanoate is sourced from PubChem (CID 101126804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).